Try beta.chemspider
- Double-bond stereo
1,1',1''-[(1Z)-1-Pentene-1,3,5-triyl]tricyclohexane
C1CCC(CC1)CCC(/C=C\C2CCCCC2)C3CCCCC3
InChI=1S/C23H40/c1-4-10-20(11-5-1)16-18-23(22-14-8-3-9-15-22)19-17-21-12-6-2-7-13-21/h16,18,20-23H,1-15,17,19H2/b18-16-
LAFXTPFVFMEASI-VLGSPTGOSA-N
CSID:4519239, http://www.chemspider.com/Chemical-Structure.4519239.html (accessed 15:14, May 21, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 10.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.30 (Adapted Stein & Brown method) Melting Pt (deg C): 85.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-005 (Modified Grain method) Subcooled liquid VP: 5.33E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.737e-006 log Kow used: 10.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00010409 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.357E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.79 (KowWin est) Log Kaw used: 2.063 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5968 Biowin2 (Non-Linear Model) : 0.1844 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4996 (weeks-months) Biowin4 (Primary Survey Model) : 3.3910 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1641 Biowin6 (MITI Non-Linear Model): 0.0667 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1067 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.3135 BioHC Half-Life (days) : 205.8087 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00711 Pa (5.33E-005 mm Hg) Log Koa (Koawin est ): 8.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000422 Octanol/air (Koa) model: 0.000131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.015 Mackay model : 0.0327 Octanol/air (Koa) model: 0.0104 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.5120 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 101.1120 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.373 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.269 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.936E+006 Log Koc: 6.693 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 10.79 (estimated) Volatilization from Water: Henry LC: 2.83 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.816 hours Half-Life from Model Lake : 169 hours (7.042 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0182 1.19 1000 Water 1.9 900 1000 Soil 28 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.1e+003 hr
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